49835978
  -OEChem-05102423432D

 49 50  0     1  0  0  0  0  0999 V2000
    2.0933   -5.5580    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.9420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -4.4365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    5.5580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    4.5580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    4.5580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -3.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -2.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.4420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.9420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3147   -1.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5827   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -1.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -1.9170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -1.9170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    0.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    0.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -2.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -0.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -0.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -1.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -0.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -2.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    1.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    1.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    3.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    3.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  2  0  0  0  0
 13 10  1  1  0  0  0
 10 37  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  6  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  2  0  0  0  0
 23 46  1  0  0  0  0
 24 28  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49835978

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBgEAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHwRQQAABLSjB2BQyAYLAAAqMAiFSEHDDAZAgCBRIiJmIBKgIYDKgkRGUIAhglgCoihcYgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-2-[(5-bromo-2-thienyl)sulfonylamino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2-[(5-bromo-2-thiophenyl)sulfonylamino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methyl-<I>N</I>-[[4-(trifluoromethyl)phenyl]methyl]pentanamide

> <PUBCHEM_IUPAC_NAME>
(2S,3S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-2-[(5-bromanylthiophen-2-yl)sulfonylamino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-2-[(5-bromo-2-thienyl)sulfonylamino]-3-methyl-N-[4-(trifluoromethyl)benzyl]valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20BrF3N2O3S2/c1-3-11(2)16(24-29(26,27)15-9-8-14(19)28-15)17(25)23-10-12-4-6-13(7-5-12)18(20,21)22/h4-9,11,16,24H,3,10H2,1-2H3,(H,23,25)/t11-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZUSJCCPHOHXBKO-ZBEGNZNMSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
512.00508

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20BrF3N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
513.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)NCC1=CC=C(C=C1)C(F)(F)F)NS(=O)(=O)C2=CC=C(S2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H](C(=O)NCC1=CC=C(C=C1)C(F)(F)F)NS(=O)(=O)C2=CC=C(S2)Br

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.00508

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  10  5
12  15  6
19  21  8
20  22  8
20  23  8
21  24  8
22  26  8
23  27  8
24  28  8
25  26  8
25  27  8
3  19  8
3  28  8

$$$$